3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline

C26H25Br2Cl3N6O3 — CID 167542930

IUPAC3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
SMILES[2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cc(N)cc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H12BrCl2N3O.C13H13BrClN3O2/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15;1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,17H2,1-2H3;3-6H,16H2,1-2H3,(H,18,19)/i2*1D3,2D3,5D
InChIKeyBKRNVEGJFDEFML-YZAGARGSSA-N
MW749.78 g/mol
LogP8.73
Rot. Bonds10

About 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline

3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline (PubChem CID 167542930) has the molecular formula C26H25Br2Cl3N6O3 and a molecular weight of 749.78 g/mol. Its IUPAC name is 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
PubChem CID167542930
Molecular FormulaC26H25Br2Cl3N6O3
Molecular Weight749.78 g/mol
Exact Mass746.03
IUPAC Name3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
SMILES[2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cc(N)cc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H12BrCl2N3O.C13H13BrClN3O2/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15;1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,17H2,1-2H3;3-6H,16H2,1-2H3,(H,18,19)/i2*1D3,2D3,5D
InChIKeyBKRNVEGJFDEFML-YZAGARGSSA-N
XLogP8.73
TPSA142.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.78
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline with MolForge

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Related Compounds

3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 166007584
3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-6-one
CID 167605596
3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
CID 166007592
3-(4-amino-2-bromo-6-chlorophenoxy)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 156635863
CID 167589153
CID 167589153
3-(4-amino-2,6-dichlorophenoxy)-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 162467561
3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 177323780
N-[3-chloro-5-fluoro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]acetamide
CID 156676738
2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166007594
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 161347637
3-(2,6-dichlorophenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 141161888

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?
The IUPAC name of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline (CID 167542930) is 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline.
What is the SMILES notation for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?
The canonical SMILES for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline is [2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cc(N)cc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?
The InChIKey is BKRNVEGJFDEFML-YZAGARGSSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O.C13H13BrClN3O2/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15;1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,17H2,1-2H3;3-6H,16H2,1-2H3,(H,18,19)/i2*1D3,2D3,5D.
What are the key properties of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?
3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline has a molecular weight of 749.78 g/mol, XLogP of 8.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one;3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline is sourced from PubChem (CID 167542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).